8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione

C11H9FN4S — CID 20565726

IUPAC8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione
SMILESCc1nnc2n1-c1ccc(F)cc1C(=S)NC2
InChIInChI=1S/C11H9FN4S/c1-6-14-15-10-5-13-11(17)8-4-7(12)2-3-9(8)16(6)10/h2-4H,5H2,1H3,(H,13,17)
InChIKeyVGZCPTFXSPVZNY-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.49
Rot. Bonds

About 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione

8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione (PubChem CID 20565726) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione.

Molecular Properties

Compound Name8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione
PubChem CID20565726
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione
SMILESCc1nnc2n1-c1ccc(F)cc1C(=S)NC2
InChIInChI=1S/C11H9FN4S/c1-6-14-15-10-5-13-11(17)8-4-7(12)2-3-9(8)16(6)10/h2-4H,5H2,1H3,(H,13,17)
InChIKeyVGZCPTFXSPVZNY-UHFFFAOYSA-N
XLogP1.49
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione?
The IUPAC name of 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione (CID 20565726) is 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione.
What is the SMILES notation for 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione?
The canonical SMILES for 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione is Cc1nnc2n1-c1ccc(F)cc1C(=S)NC2.
What is the InChIKey of 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione?
The InChIKey is VGZCPTFXSPVZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c1-6-14-15-10-5-13-11(17)8-4-7(12)2-3-9(8)16(6)10/h2-4H,5H2,1H3,(H,13,17).
What are the key properties of 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione?
8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione has a molecular weight of 248.29 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione is sourced from PubChem (CID 20565726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).